(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate
Basic information
- CAS
50896-54-3- Standard SMILES
CC[C@H](C)OS(=O)(=O)c1ccc(C)cc1- InChIKey
AYHWQTQILBGWRN-JTQLQIEISA-N- Molecular formula
- C11H16O3S
- Average molar mass
- 228.31 g/mol
- Monoisotopic mass
- 228.08201554
Names & identifiers
- Preferred name
- (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate
- IUPAC
- [(2S)-butan-2-yl] 4-methylbenzenesulfonate
- English name
- (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate
- Molecular formula
- C11H16O3S
- Molecular weight
- 228.31
Names & synonyms
50896-54-3(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonateDTXSID00454327RefChem:210971DTXCID90405146621-524-1(S)-sec-Butyl 4-methylbenzenesulfonate[(2S)-butan-2-yl] 4-methylbenzenesulfonate(2S)-butan-2-yl 4-methylbenzene-1-sulfonate(S)-sec-Butyl tosylateGM2J2T2BJESCHEMBL3838479
Show more names
(S)-1-METHYLPROPYL 4-METHYLBENZENE SULFO(2S)-butan-2-yl] 4-methylbenzenesulfonate(1S)-1-METHYLPROPYL-4-METHYLBENZENESULFONATE4-methylbenzenesulfonic acid butan-2-yl ester(S)-(+)- Methylpropyl 4- Methylbenzenesulfonate
(S)-2-Butanol p-toluenesulfonateBenzenesulfonic acid, 4-methyl-, (1S)-1-methylpropyl esterMFCD03093937AKOS015897624(S)-2-(4-Methylphenyl)sulfonyloxy-butane(S)-2-(4-Methylphenyl)sulphonyloxybutanesec-Butyl 4-methylbenzenesulfonate, (S)-(1S)-1-Methylpropyl 4-methylbenzenesulfonate
Database identifiers
- CAS
50896-54-3- PubChem CID
- 11075166
- DTXSID
DTXSID00454327- UNII
- GM2J2T2BJE
- EC Number
- 621-524-1
- Nikkaji
- J63.070E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Boiling point
- 139 · 139-141 °C(lit.)
- Density
- 1.123 g/mL · 1.123 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.504(lit.)
- Flash point
- 230 °F · >230 °F
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-27-36/37/39
- RIDADR
- 1760 · UN 1760 8/PG 3
- WGK Germany
- 3 · 3
- HS Code
- 2904990090 · 2904990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- UN 1760 8/PG 3
- hs_code
- 2904990090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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